OOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| F1 | C2 | sing | 1.40Å | 1.39Å | |
| C5 | C2 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | F3 | sing | 1.40Å | 1.39Å | |
| C2 | F4 | sing | 1.40Å | 1.39Å | |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N11 | sing | 1.40Å | 1.40Å | |
| N11 | C12 | sing | 1.35Å | 1.36Å | |
| C12 | N14 | sing | 1.35Å | 1.35Å | |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| N14 | C15 | sing | 1.39Å | 1.39Å | |
| C15 | N16 | doub | 1.30Å | 1.29Å | Aromatic |
| C15 | S33 | sing | 1.76Å | 1.77Å | Aromatic |
| N16 | N17 | sing | 1.38Å | 1.36Å | Aromatic |
| S33 | C18 | sing | 1.76Å | 1.78Å | Aromatic |
| N17 | C18 | doub | 1.30Å | 1.29Å | Aromatic |
| C18 | S19 | sing | 1.76Å | 1.76Å | |
| S19 | C20 | sing | 1.81Å | 1.81Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | N22 | sing | 1.32Å | 1.33Å | |
| C21 | C32 | doub | 1.38Å | 1.38Å | |
| N22 | C23 | doub | 1.33Å | 1.34Å | |
| C32 | C30 | sing | 1.40Å | 1.40Å | |
| C23 | C24 | sing | 1.41Å | 1.41Å | |
| C23 | N29 | sing | 1.37Å | 1.38Å | |
| C24 | C25 | doub | 1.36Å | 1.37Å | |
| C30 | N29 | sing | 1.35Å | 1.36Å | |
| C30 | O31 | doub | 1.22Å | 1.20Å | |
| N29 | C28 | sing | 1.36Å | 1.37Å | |
| C25 | C26 | sing | 1.40Å | 1.41Å | |
| C28 | C26 | doub | 1.35Å | 1.35Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| C32 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| N14 | H12 | sing | 0.97Å | 1.00Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.9° | 120.1° |
| C9 | C10 | C5 | 120.7° | 120.2° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | H10 | 119.6° | 119.9° |
| C9 | C8 | C7 | 120.0° | 119.9° |
| C9 | C8 | H2 | 120.0° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C10 | C5 | C2 | 120.9° | 120.0° |
| C10 | C5 | C6 | 119.7° | 120.1° |
| C5 | C10 | H10 | 119.7° | 119.9° |
| C8 | C7 | C6 | 120.1° | 119.9° |
| C8 | C7 | N11 | 116.0° | 120.0° |
| C7 | C8 | H2 | 120.0° | 120.0° |
| F1 | C2 | C5 | 110.8° | 109.4° |
| F1 | C2 | F3 | 108.9° | 109.5° |
| F1 | C2 | F4 | 108.4° | 109.5° |
| C2 | C5 | C6 | 119.3° | 120.0° |
| C5 | C2 | F3 | 113.1° | 109.5° |
| C5 | C2 | F4 | 107.6° | 109.5° |
| C5 | C6 | C7 | 119.6° | 119.9° |
| C5 | C6 | H1 | 120.2° | 120.1° |
| F3 | C2 | F4 | 107.9° | 109.5° |
| C6 | C7 | N11 | 123.9° | 120.1° |
| C7 | C6 | H1 | 120.2° | 120.0° |
| C7 | N11 | C12 | 125.7° | 120.1° |
| C7 | N11 | H11 | 117.2° | 120.0° |
| N11 | C12 | N14 | 116.2° | 120.0° |
| N11 | C12 | O13 | 123.1° | 120.0° |
| C12 | N11 | H11 | 117.2° | 120.0° |
| N14 | C12 | O13 | 120.7° | 120.0° |
| C12 | N14 | C15 | 125.6° | 120.0° |
| C12 | N14 | H12 | 117.2° | 120.0° |
| N14 | C15 | N16 | 119.6° | 125.4° |
| N14 | C15 | S33 | 130.1° | 125.4° |
| C15 | N14 | H12 | 117.2° | 120.0° |
| N16 | C15 | S33 | 110.3° | 109.2° |
| C15 | N16 | N17 | 115.6° | 115.7° |
| C15 | S33 | C18 | 88.4° | 90.4° |
| N16 | N17 | C18 | 115.6° | 115.6° |
| S33 | C18 | N17 | 110.1° | 109.2° |
| S33 | C18 | S19 | 130.6° | 125.4° |
| N17 | C18 | S19 | 119.2° | 125.4° |
| C18 | S19 | C20 | 108.0° | 103.0° |
| S19 | C20 | C21 | 108.4° | 109.4° |
| S19 | C20 | H13 | 109.7° | 109.5° |
| S19 | C20 | H14 | 109.7° | 109.5° |
| C20 | C21 | N22 | 121.3° | 120.0° |
| C20 | C21 | C32 | 119.3° | 120.0° |
| C21 | C20 | H13 | 109.7° | 109.5° |
| C21 | C20 | H14 | 109.7° | 109.4° |
| N22 | C21 | C32 | 119.3° | 120.0° |
| C21 | N22 | C23 | 122.4° | 121.4° |
| C21 | C32 | C30 | 118.5° | 118.9° |
| C21 | C32 | H7 | 120.7° | 120.5° |
| N22 | C23 | C24 | 120.2° | 119.5° |
| N22 | C23 | N29 | 120.5° | 120.8° |
| C32 | C30 | N29 | 120.6° | 119.0° |
| C32 | C30 | O31 | 118.6° | 120.5° |
| C30 | C32 | H7 | 120.8° | 120.5° |
| C24 | C23 | N29 | 119.4° | 119.7° |
| C23 | C24 | C25 | 119.4° | 119.4° |
| C23 | C24 | H3 | 120.3° | 120.3° |
| C23 | N29 | C30 | 118.7° | 119.9° |
| C23 | N29 | C28 | 120.4° | 120.4° |
| C24 | C25 | C26 | 120.0° | 119.6° |
| C25 | C24 | H3 | 120.3° | 120.3° |
| C24 | C25 | H15 | 120.0° | 120.2° |
| N29 | C30 | O31 | 120.7° | 120.5° |
| C30 | N29 | C28 | 120.9° | 119.7° |
| N29 | C28 | C26 | 121.1° | 120.7° |
| N29 | C28 | H16 | 119.4° | 119.6° |
| C25 | C26 | C28 | 119.7° | 120.2° |
| C25 | C26 | C27 | 120.6° | 119.9° |
| C26 | C25 | H15 | 120.0° | 120.2° |
| C28 | C26 | C27 | 119.7° | 119.9° |
| C26 | C28 | H16 | 119.5° | 119.6° |
| C26 | C27 | H4 | 109.5° | 109.5° |
| C26 | C27 | H5 | 109.5° | 109.5° |
| C26 | C27 | H6 | 109.4° | 109.5° |
| H4 | C27 | H5 | 109.5° | 109.4° |
| H4 | C27 | H6 | 109.4° | 109.5° |
| H5 | C27 | H6 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H9 | 180.0° | 179.5° |
| C9 | C10 | C5 | H10 | 180.0° | 179.5° |
| C10 | C9 | C8 | C7 | 0.0° | 0.2° |
| C9 | C10 | C5 | C2 | 179.4° | 179.8° |
| C9 | C10 | C5 | C6 | 0.7° | 0.4° |
| C10 | C9 | C8 | H2 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.4° | 0.4° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C7 | N11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10 | 179.5° | 180.0° |
| C10 | C5 | C2 | F1 | 12.3° | 149.8° |
| C10 | C5 | C2 | C6 | 178.7° | 179.8° |
| C10 | C5 | C2 | F3 | 135.0° | 90.3° |
| C10 | C5 | C2 | F4 | 105.9° | 29.8° |
| C10 | C5 | C6 | C7 | 0.5° | 0.2° |
| C10 | C5 | C6 | H1 | 179.5° | 179.8° |
| C5 | C10 | C9 | H9 | 179.6° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.1° |
| C8 | C7 | C6 | N11 | 179.9° | 180.0° |
| C8 | C7 | N11 | C12 | 138.7° | 35.1° |
| C8 | C7 | C6 | H1 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.7° |
| C8 | C7 | N11 | H11 | 41.2° | 144.9° |
| F1 | C2 | C5 | F3 | 122.6° | 120.0° |
| F1 | C2 | C5 | F4 | 118.3° | 120.0° |
| F1 | C2 | C5 | C6 | 169.0° | 30.1° |
| F1 | C2 | F3 | F4 | 117.5° | 120.0° |
| C5 | C2 | F3 | F4 | 118.9° | 120.0° |
| C2 | C5 | C6 | C7 | 179.2° | 180.0° |
| C2 | C5 | C6 | H1 | 0.8° | 0.1° |
| C2 | C5 | C10 | H10 | 0.6° | 0.2° |
| C6 | C5 | C2 | F3 | 46.3° | 89.9° |
| C6 | C5 | C2 | F4 | 72.8° | 150.0° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | N11 | 180.0° | 180.0° |
| C6 | C5 | C10 | H10 | 179.3° | 179.9° |
| C6 | C7 | N11 | C12 | 41.2° | 144.9° |
| C6 | C7 | C8 | H2 | 179.8° | 180.0° |
| C6 | C7 | N11 | H11 | 138.9° | 35.1° |
| C7 | N11 | C12 | H11 | 180.0° | 180.0° |
| C7 | N11 | C12 | N14 | 178.0° | 175.4° |
| C7 | N11 | C12 | O13 | 2.2° | 4.6° |
| N11 | C7 | C6 | H1 | 0.0° | 0.0° |
| N11 | C7 | C8 | H2 | 0.3° | 0.0° |
| N11 | C12 | N14 | O13 | 179.8° | 180.0° |
| N11 | C12 | N14 | C15 | 178.6° | 180.0° |
| N11 | C12 | N14 | H12 | 1.4° | 0.0° |
| C12 | N14 | C15 | H12 | 180.0° | 180.0° |
| C12 | N14 | C15 | N16 | 138.3° | 0.0° |
| C12 | N14 | C15 | S33 | 43.2° | 179.7° |
| N14 | C12 | N11 | H11 | 2.0° | 4.6° |
| O13 | C12 | N14 | C15 | 1.7° | 0.0° |
| O13 | C12 | N11 | H11 | 177.8° | 175.4° |
| O13 | C12 | N14 | H12 | 178.4° | 180.0° |
| N14 | C15 | N16 | S33 | 178.8° | 179.7° |
| N14 | C15 | N16 | N17 | 179.5° | 179.8° |
| N14 | C15 | S33 | C18 | 178.9° | 179.7° |
| N16 | C15 | S33 | C18 | 0.2° | 0.0° |
| C15 | N16 | N17 | C18 | 0.9° | 0.1° |
| N16 | C15 | N14 | H12 | 41.7° | 179.9° |
| S33 | C15 | N16 | N17 | 0.7° | 0.0° |
| C15 | S33 | C18 | N17 | 0.3° | 0.1° |
| C15 | S33 | C18 | S19 | 179.6° | 180.0° |
| S33 | C15 | N14 | H12 | 136.9° | 0.2° |
| N16 | N17 | C18 | S33 | 0.7° | 0.1° |
| N16 | N17 | C18 | S19 | 179.9° | 179.9° |
| S33 | C18 | N17 | S19 | 179.5° | 180.0° |
| S33 | C18 | S19 | C20 | 24.0° | 180.0° |
| N17 | C18 | S19 | C20 | 156.7° | 0.0° |
| C18 | S19 | C20 | C21 | 162.5° | 180.0° |
| C18 | S19 | C20 | H13 | 77.7° | 60.0° |
| C18 | S19 | C20 | H14 | 42.6° | 60.1° |
| S19 | C20 | C21 | H13 | 119.8° | 120.0° |
| S19 | C20 | C21 | H14 | 119.9° | 119.9° |
| S19 | C20 | C21 | N22 | 11.1° | 75.1° |
| S19 | C20 | C21 | C32 | 169.0° | 104.8° |
| S19 | C20 | H13 | H14 | 120.5° | 120.0° |
| C20 | C21 | N22 | C32 | 179.9° | 179.9° |
| C20 | C21 | N22 | C23 | 179.4° | 179.7° |
| C20 | C21 | C32 | C30 | 179.2° | 179.8° |
| C20 | C21 | C32 | H7 | 0.9° | 0.1° |
| C21 | C20 | H13 | H14 | 120.5° | 120.0° |
| N22 | C21 | C32 | C30 | 0.7° | 0.1° |
| C21 | N22 | C23 | C24 | 179.5° | 180.0° |
| C21 | N22 | C23 | N29 | 0.6° | 0.1° |
| N22 | C21 | C32 | H7 | 179.2° | 180.0° |
| N22 | C21 | C20 | H13 | 130.9° | 44.9° |
| N22 | C21 | C20 | H14 | 108.8° | 165.0° |
| C32 | C21 | N22 | C23 | 0.5° | 0.1° |
| C21 | C32 | C30 | H7 | 180.0° | 179.9° |
| C21 | C32 | C30 | N29 | 0.2° | 0.0° |
| C21 | C32 | C30 | O31 | 179.0° | 179.9° |
| C32 | C21 | C20 | H13 | 49.2° | 135.2° |
| C32 | C21 | C20 | H14 | 71.1° | 15.1° |
| N22 | C23 | C24 | N29 | 180.0° | 180.0° |
| N22 | C23 | C24 | C25 | 179.9° | 180.0° |
| N22 | C23 | N29 | C30 | 1.5° | 0.0° |
| N22 | C23 | N29 | C28 | 179.2° | 180.0° |
| N22 | C23 | C24 | H3 | 0.1° | 0.0° |
| C32 | C30 | N29 | C23 | 1.2° | 0.1° |
| C32 | C30 | N29 | O31 | 178.9° | 179.9° |
| C32 | C30 | N29 | C28 | 179.4° | 180.0° |
| C23 | C24 | C25 | H3 | 180.0° | 180.0° |
| C24 | C23 | N29 | C30 | 178.6° | 179.9° |
| C24 | C23 | N29 | C28 | 0.8° | 0.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.1° |
| C23 | C24 | C25 | H15 | 179.6° | 180.0° |
| N29 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | N29 | C30 | C28 | 179.4° | 179.9° |
| C23 | N29 | C30 | O31 | 179.9° | 179.9° |
| C23 | N29 | C28 | C26 | 1.0° | 0.0° |
| N29 | C23 | C24 | H3 | 179.9° | 180.0° |
| C23 | N29 | C28 | H16 | 179.0° | 179.9° |
| C24 | C25 | C26 | H15 | 180.0° | 179.9° |
| C24 | C25 | C26 | C28 | 0.2° | 0.1° |
| C24 | C25 | C26 | C27 | 179.5° | 179.9° |
| C30 | N29 | C28 | C26 | 178.4° | 179.9° |
| N29 | C30 | C32 | H7 | 179.9° | 179.9° |
| C30 | N29 | C28 | H16 | 1.6° | 0.0° |
| O31 | C30 | N29 | C28 | 0.5° | 0.2° |
| O31 | C30 | C32 | H7 | 1.0° | 0.0° |
| N29 | C28 | C26 | C25 | 0.5° | 0.0° |
| N29 | C28 | C26 | H16 | 180.0° | 180.0° |
| N29 | C28 | C26 | C27 | 179.8° | 180.0° |
| C25 | C26 | C28 | C27 | 179.7° | 180.0° |
| C26 | C25 | C24 | H3 | 179.6° | 180.0° |
| C25 | C26 | C27 | H4 | 180.0° | 0.0° |
| C25 | C26 | C27 | H5 | 60.0° | 119.9° |
| C25 | C26 | C27 | H6 | 60.0° | 120.0° |
| C25 | C26 | C28 | H16 | 179.5° | 180.0° |
| C28 | C26 | C27 | H4 | 0.3° | 180.0° |
| C28 | C26 | C27 | H5 | 119.7° | 60.1° |
| C28 | C26 | C27 | H6 | 120.3° | 60.0° |
| C28 | C26 | C25 | H15 | 179.8° | 180.0° |
| C26 | C27 | H4 | H5 | 120.0° | 120.0° |
| C26 | C27 | H4 | H6 | 120.0° | 120.0° |
| C26 | C27 | H5 | H6 | 120.0° | 120.1° |
| C27 | C26 | C25 | H15 | 0.5° | 0.0° |
| C27 | C26 | C28 | H16 | 0.2° | 0.0° |
| H2 | C8 | C9 | H9 | 0.1° | 0.3° |
| H3 | C24 | C25 | H15 | 0.4° | 0.1° |
| H4 | C27 | H5 | H6 | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.4° | 0.5° |
